CID 21043553

C6H11BO4 — CID 21043553

IUPAC—
SMILES[B]C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C6H11BO4/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3
InChIKeySAPNGXBCKULTIY-UHFFFAOYSA-N
MW157.96 g/mol
LogP-2.02
Rot. Bonds1

About CID 21043553

CID 21043553 (PubChem CID 21043553) has the molecular formula C6H11BO4 and a molecular weight of 157.96 g/mol.

Molecular Properties

Compound NameCID 21043553
PubChem CID21043553
Molecular FormulaC6H11BO4
Molecular Weight157.96 g/mol
Exact Mass158.08
IUPAC Name—
SMILES[B]C1OC(CO)C(O)C1(C)O
InChIInChI=1S/C6H11BO4/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3
InChIKeySAPNGXBCKULTIY-UHFFFAOYSA-N
XLogP-2.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.96
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 21043553?
The IUPAC name of CID 21043553 (CID 21043553) is not available.
What is the SMILES notation for CID 21043553?
The canonical SMILES for CID 21043553 is [B]C1OC(CO)C(O)C1(C)O.
What is the InChIKey of CID 21043553?
The InChIKey is SAPNGXBCKULTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BO4/c1-6(10)4(9)3(2-8)11-5(6)7/h3-5,8-10H,2H2,1H3.
What are the key properties of CID 21043553?
CID 21043553 has a molecular weight of 157.96 g/mol, XLogP of -2.02, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21043553 is sourced from PubChem (CID 21043553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).